(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C18H11NO2S2 — CID 20849802

IUPAC(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C18H11NO2S2/c19-12-13(18(20)16-7-4-9-22-16)11-17-15(8-10-23-17)21-14-5-2-1-3-6-14/h1-11H/b13-11-
InChIKeyZBJSKVKGESVXSR-QBFSEMIESA-N
MW337.43 g/mol
LogP5.39
Rot. Bonds5

About (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 20849802) has the molecular formula C18H11NO2S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID20849802
Molecular FormulaC18H11NO2S2
Molecular Weight337.43 g/mol
Exact Mass337.02
IUPAC Name(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/c1sccc1Oc1ccccc1)C(=O)c1cccs1
InChIInChI=1S/C18H11NO2S2/c19-12-13(18(20)16-7-4-9-22-16)11-17-15(8-10-23-17)21-14-5-2-1-3-6-14/h1-11H/b13-11-
InChIKeyZBJSKVKGESVXSR-QBFSEMIESA-N
XLogP5.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropanecarbonyl)-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 2821113
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-phenoxythiophen-2-yl)prop-2-enenitrile
CID 6976538
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2822591
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 134062588
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 20849802) is (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#C/C(=C/c1sccc1Oc1ccccc1)C(=O)c1cccs1.
What is the InChIKey of (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is ZBJSKVKGESVXSR-QBFSEMIESA-N. The full InChI is InChI=1S/C18H11NO2S2/c19-12-13(18(20)16-7-4-9-22-16)11-17-15(8-10-23-17)21-14-5-2-1-3-6-14/h1-11H/b13-11-.
What are the key properties of (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 337.43 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 20849802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).